Elastic, optoelectronic, and thermal properties of cubic CSi2N4: an ab initio study

Haddou, A.; Khachai, H.; Khenata, R.; Litimein, F.; Bouhemadou, A.; Murtaza, G.; Alahmed, Zeyad A.; Bin‐Omran, S.; Abbar, B.

doi:10.1007/s10853-013-7636-7

Cited by 24 publications

(4 citation statements)

References 46 publications

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“…These data are the inputs to Gibbb2 program to determine the thermal behavior of the alloys in a temperature range of 0–2000 K where the quasi‐harmonic model is completely valid. Recently, the gibbs code was used to study the thermal behavior of CSi 2 N 4 compound . In Figure (a), the volume‐vs‐temperature diagram of Zr x Y 1– x N alloys at 0 GP is presented, which is obtained from the thermal equation of state V ( P , T ).…”

Section: Resultsmentioning

confidence: 99%

“…Recently, the gibbs code was used to study the thermal behavior of CSi 2 N 4 compound. [40] In Figure 7(a), the volume-vs-temperature diagram of Zr x Y 1-x N alloys at 0 GP is presented, which is obtained from the thermal equation of state V(P, T). The volume at each concentration increases moderately with increasing temperature.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Ramírez-Montes

López‐Pérez

González-García

et al. 2015

Int J of Quantum Chemistry

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In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1–xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the ZrxY1–xN solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for ZrxY1–xN alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for ZrxY1–xN alloys were analyzed using the quasi‐harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases. © 2015 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Ramírez-Montes

López‐Pérez

González-García

et al. 2015

Int J of Quantum Chemistry

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“…In order to determine the thermal behavior of the compound, first-principles calculations were initially performed with the LDA and the GGA to obtain the energy-volume data, which are the inputs to the Gibbs2 program. Recently, the Gibbs2 code was used to study the thermal behavior of the compounds CSi 2 N 4 and SC x Y 1-x [34,35]. Figure 4 shows the volume (V), the volumetric modulus ( ), the Debye temperature (θ D ) and the heat capacity at constant volume (C V ) as a function of the temperature and at 0 GPa of the InAs, calculated with the entry data from the LDA and the GGA.…”

Section: Thermal Propertiesmentioning

confidence: 99%

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Mendoza-Estrada¹,

Romero-Baños²,

Dovale-Farelo³

et al. 2017

Rev. Fac. Ing.

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In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zincblende structure. The results of the structural properties (a, B 0 , ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C 11 , C 12 and C 44 ), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θ D y C V ) of InAs, calculated using the quasiharmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs.

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“…According to Born-Huang lattice dynamical theory, the mechanical stability criterions can be depicted as follows. [28,29] The criteria for mechanical stability are given by (orthorhombic phase)…”

Section: Elastic Constants and Modulusmentioning

confidence: 99%

Stability and elastic properties of Nb _x C _y compounds

Gao¹,

Jiang²,

Liu³

et al. 2014

Chinese Phys. B

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Density functional theory (DFT) is applied to investigate the stability and mechanical properties of Nb x C y compounds. The structures of Nb x C y compounds are optimized, and the results are in good agreement with previous work. The calculated results of the cohesive energy and the formation enthalpy of Nb x C y show that they are thermodynamically stable structures, except for Pmc21-Nb 2 C. The mechanical properties such as the bulk modulus, Young's modulus, the shear modulus, and Poisson's ratio are obtained by Voigt-Reuss-Hill approximation. The results show that the Young's modulus and shear modulus of NbC are larger than other Nb x C y compounds. The mechanical anisotropy is characterized by calculating several different anisotropic indexes and factors, such as universal anisotropic index (A U ), shear anisotropic factors (A 1 , A 2 , A 3 ), and percent anisotropy (A B and A G ). The surface constructions of bulk and Young's moduli are illustrated to indicate the mechanical anisotropy. The hardness of Nb x C y compounds is also discussed in this paper. The estimated hardness for all Nb x C y compounds is less than 20 GPa.

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Elastic, optoelectronic, and thermal properties of cubic CSi2N4: an ab initio study

Cited by 24 publications

References 46 publications

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Stability and elastic properties of Nb _x C _y compounds

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Elastic, optoelectronic, and thermal properties of cubic CSi2N4: an ab initio study

Cited by 24 publications

References 46 publications

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Structural, elastic, electronic and thermal properties of InAs: A study of functional density

Stability and elastic properties of Nb x C y compounds

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Stability and elastic properties of Nb _x C _y compounds